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Figure 7
Comparison between the theoretical and ex­per­i­mental spectra of crystalline di­acet­y­lene at 90 K. (a) The top spectrum corresponds to that acquired ex­per­i­mentally (red), while the calculated Raman spectrum is displayed at the bottom (blue). The black bars correspond to the calculated vibrational modes. (b) The lower-fre­quen­cy range of the Raman spectra, where lattice vibrational modes are active. The correlation between corresponding bands is shown with black dotted lines. (c)/(d) Mid-fre­quen­cy range of the Raman spectra showing the fundamental vibrational modes.

IUCrJ
Volume 13| Part 1| January 2026| Pages 94-104
ISSN: 2052-2525
https://doi.org/10.1107/S2052252525010486